methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate

C33H38O5 — CID 169098452

IUPACmethyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate
SMILESCOCCOCOc1ccc(-c2ccc3c(C)c(C(=O)OC)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H38O5/c1-21-28-7-4-25(15-27(28)5-8-29(21)32(34)36-3)26-6-9-31(38-20-37-11-10-35-2)30(16-26)33-17-22-12-23(18-33)14-24(13-22)19-33/h4-9,15-16,22-24H,10-14,17-20H2,1-3H3
InChIKeyBNXPSZFZEIRBKK-UHFFFAOYSA-N
MW514.66 g/mol
LogP7.07
Rot. Bonds9

About methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate

methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate (PubChem CID 169098452) has the molecular formula C33H38O5 and a molecular weight of 514.66 g/mol. Its IUPAC name is methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate
PubChem CID169098452
Molecular FormulaC33H38O5
Molecular Weight514.66 g/mol
Exact Mass514.27
IUPAC Namemethyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate
SMILESCOCCOCOc1ccc(-c2ccc3c(C)c(C(=O)OC)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H38O5/c1-21-28-7-4-25(15-27(28)5-8-29(21)32(34)36-3)26-6-9-31(38-20-37-11-10-35-2)30(16-26)33-17-22-12-23(18-33)14-24(13-22)19-33/h4-9,15-16,22-24H,10-14,17-20H2,1-3H3
InChIKeyBNXPSZFZEIRBKK-UHFFFAOYSA-N
XLogP7.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate?
The IUPAC name of methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate (CID 169098452) is methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate is COCCOCOc1ccc(-c2ccc3c(C)c(C(=O)OC)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate?
The InChIKey is BNXPSZFZEIRBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O5/c1-21-28-7-4-25(15-27(28)5-8-29(21)32(34)36-3)26-6-9-31(38-20-37-11-10-35-2)30(16-26)33-17-22-12-23(18-33)14-24(13-22)19-33/h4-9,15-16,22-24H,10-14,17-20H2,1-3H3.
What are the key properties of methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate?
methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate has a molecular weight of 514.66 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate is sourced from PubChem (CID 169098452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).